[5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate

C21H23F2N5O3 — CID 166966506

IUPAC[5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate
SMILESCCCCOC1CN(c2ncc(-c3c#ccc(COC(=O)N=C(N)N)c3F)cc2F)C1
InChIInChI=1S/C21H23F2N5O3/c1-2-3-7-30-15-10-28(11-15)19-17(22)8-14(9-26-19)16-6-4-5-13(18(16)23)12-31-21(29)27-20(24)25/h5,8-9,15H,2-3,7,10-12H2,1H3,(H4,24,25,27,29)
InChIKeySJLTVJQCPSDJCM-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.54
Rot. Bonds8

About [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate

[5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate (PubChem CID 166966506) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate
PubChem CID166966506
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name[5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate
SMILESCCCCOC1CN(c2ncc(-c3c#ccc(COC(=O)N=C(N)N)c3F)cc2F)C1
InChIInChI=1S/C21H23F2N5O3/c1-2-3-7-30-15-10-28(11-15)19-17(22)8-14(9-26-19)16-6-4-5-13(18(16)23)12-31-21(29)27-20(24)25/h5,8-9,15H,2-3,7,10-12H2,1H3,(H4,24,25,27,29)
InChIKeySJLTVJQCPSDJCM-UHFFFAOYSA-N
XLogP2.54
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate (CID 166966506) is [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate is CCCCOC1CN(c2ncc(-c3c#ccc(COC(=O)N=C(N)N)c3F)cc2F)C1.
What is the InChIKey of [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is SJLTVJQCPSDJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-2-3-7-30-15-10-28(11-15)19-17(22)8-14(9-26-19)16-6-4-5-13(18(16)23)12-31-21(29)27-20(24)25/h5,8-9,15H,2-3,7,10-12H2,1H3,(H4,24,25,27,29).
What are the key properties of [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate?
[5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 431.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 166966506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).